CAS RN: 1549593-23-8
Taltirelin acetate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250830 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1549593-23-8
- Purity/Analytical Methods: >99.0%
1549593-23-8 / acetic acid;(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
Basic Information
CAS
1549593-23-8
Multi CAS
No
Molecular Formula
C19H27N7O7
Molecular Weight
465.500000
Exact Mass
465.197196
SMILES
CC(=O)O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C17H23N7O5.C2H4O2/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26;1-2(3)4/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29);1H3,(H,3,4)/t10-,11-,12-;/m0./s1
InChIKey
AQWPSTSKDKFSRT-LFELFHSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
5
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
5
Molar refractivity
111.17
TPSA
207.89
LogP / Solubility
WLOGP
-2.06
MLOGP
-1.78
XLogP3
-2.06
Consensus LogP
-1.97
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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